Hi Changwoon Jang,
To obtain RDF from csg_stat, you need to provide only the non-bonded
interaction name, types, and grid dimension and spacings. In the case of
following is sufficient,
<cg>
<!-- example for a non-bonded interaction entry -->
<non-bonded>
<!-- name of the interaction -->
<name>CG-CG</name>
<type1>*</type1>
<type2>*</type2>
<!-- dimension + grid spacing of tables for calculations -->
<min>0.24</min>
<max>1.00</max>
<step>0.01</step>
</non-bonded>
</cg>
Similar settings are also needed for fmatch along with fmatch specific
stuff. You can also use the fmatch.xml as an input to csg_stat and all
those settings between <fmatch> .. </fmatch> section will be ignored by
csg_stat.
I hope it clarifies some confusion.
Cheers,
Sikandar
On Mon, Oct 5, 2015 at 1:02 PM, Chang Woon Jang <[email protected]>
wrote:
> Dear VOTCA USER,
>
> I am following an example of SPC/E water. In the tutorial, it says
> "Copy the setting file fmatch.xml to dist.xml and remove all fmatch
> options from dist.xml. After this, calculate the center of mass RDF using
> csg_stat".
>
>
> In the fmatch.xml, there are two fmatch options as follow. As you see,
> from line 3 to 6 from the top, and from 3 to 8 from the bottom.
>
> Do I need to remove all of these? I just removed the upper part (line 3 to
> 6 from the top), but it worked. I am a little bit confused about this.
>
> <cg>
> <!--fmatch section -->
> <fmatch>
> <constrainedLS>false</constrainedLS>
> <frames_per_block>5</frames_per_block>
> </fmatch>
> <!-- example for a non-bonded interaction entry -->
> <non-bonded>
> <!-- name of the interaction -->
> <name>CG-CG</name>
> <type1>*</type1>
> <type2>*</type2>
> <!-- dimension + grid spacing of tables for calculations -->
> <min>0.24</min>
> <max>1.00</max>
> <step>0.01</step>
> <!-- fmatch specific stuff -->
> <fmatch>
> <min>0.24</min>
> <max>1.00</max>
> <step>0.02</step>
> <out_step>0.002</out_step>
> </fmatch>
> </non-bonded>
> </cg>
>
>
> Thank you very much for the clarification.
>
>
> Best regards,
> Changwoon Jang,
>
>
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